Cyanocobalamin-d-carboxylic acid
[CAS# 38218-55-2]

Identification

• Name: Cyanocobalamin-d-carboxylic acid
• Synonyms: cobalt(3+) [5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,17-bis(3-amino-3-oxopropyl)-12-(2-carboxyethyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate cyanide
• Molecular Formula: C₆₃H₈₇CoN₁₃O₁₅P
• Molecular Weight: 1356.35
• CAS Registry Number: 38218-55-2
• SMILES: CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)/C(=C7/C(C(C(=N7)/C=C8/C(C(C(=N8)/C(=C4[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)O)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]

Properties

• Density: 1.5±0.1 g/cm³, Calc.^*
• Index of Refraction: 1.602, Calc.^*
• Boiling Point: 358.5±37.0 °C (760 mmHg), Calc.^*
• Flash Point: 170.6±26.5 °C, Calc.^*

^* Calculated using Advanced Chemistry Development (ACD/Labs) Software.